[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 5-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoate
| Internal ID | 59334524-2fca-4ca6-9ca5-b3748c6dd077 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 5-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)51(98)60(107)41(19)43-21(78(119)131-69)9-31(90)53(100)62(43)109)65-35(125-81)12-122-72(113)15-3-25(84)47(94)56(103)37(15)39-17(74(115)127-65)5-27(86)49(96)58(39)105)2-33(46(24)93)124-34-11-23(45(92)64(111)55(34)102)80(121)134-82-70-68(130-77(118)20-8-30(89)52(99)61(108)42(20)44-22(79(120)132-70)10-32(91)54(101)63(44)110)66-36(126-82)13-123-73(114)16-4-26(85)48(95)57(104)38(16)40-18(75(116)128-66)6-28(87)50(97)59(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 |
| InChI Key | PPFLXOUHEPKYMK-JVEQELPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C82H54O52 |
| Molecular Weight | 1871.30 g/mol |
| Exact Mass | 1870.1581119 g/mol |
| Topological Polar Surface Area (TPSA) | 877.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 5-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a80287a0-852f-11ee-895f-575e498865ee.jpg "2D Structure of [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 5-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-2,3,4-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.34% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.52% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.75% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.81% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.50% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.22% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.81% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.70% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.39% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.68% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.88% | 96.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.86% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.13% | 83.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.99% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.81% | 91.19% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.55% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.37% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.81% | 95.78% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.69% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.00% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Alchemilla xanthochlora |
| PubChem | 163053392 |
| LOTUS | LTS0213557 |
| wikiData | Q105212868 |